SAR mining and its application to the design of TRPA1 antagonists
Mills, James EJ, Brown, Alan D, Ryckmans, Thomas, Miller, Duncan C, Skerratt, Sarah E, Barker, Carolyn M and Bunnage, Mark E (2012) SAR mining and its application to the design of TRPA1 antagonists. MedChemComm, 3 (2). pp. 174-178.
Abstract
Given the large amounts of screening data now available, empirical methods derived from matched- molecular pairs are being used as a means for suggesting bioisosteric replacements to the medicinal chemist. The pairwise analysis of compounds has been extended to the pairwise analysis of series to bring further context to these suggestions. A validation dataset derived from recent literature has been used to demonstrate that, given a series of active compounds, this approach would be expected to predict a more potent compound, if it exists, in around 46% of cases. The approach has been successfully applied to a series of TRPA1 antagonists.
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